S9R

[(E)-3-(hydroxymethyl)pent-2-enyl] phosphono hydrogen phosphate

Created:	2023-04-11
Last modified:	2023-09-13

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1 entries where S9R is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	0
Bond Count	29
Aromatic Bond Count	0

2D diagram of S9R

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Chemical Component Summary
Name	[(E)-3-(hydroxymethyl)pent-2-enyl] phosphono hydrogen phosphate
Systematic Name (OpenEye OEToolkits)	[(~{E})-3-(hydroxymethyl)pent-2-enyl] phosphono hydrogen phosphate
Formula	C₆ H₁₄ O₈ P₂
Molecular Weight	276.118
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCC(CO)=CCO[P](O)(=O)O[P](O)(O)=O
SMILES	OpenEye OEToolkits	2.0.7	CCC(=CCOP(=O)(O)OP(=O)(O)O)CO
Canonical SMILES	CACTVS	3.385	CC\C(CO)=C/CO[P](O)(=O)O[P](O)(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC/C(=C\COP(=O)(O)OP(=O)(O)O)/CO
InChI	InChI	1.06	InChI=1S/C6H14O8P2/c1-2-6(5-7)3-4-13-16(11,12)14-15(8,9)10/h3,7H,2,4-5H2,1H3,(H,11,12)(H2,8,9,10)/b6-3+
InChIKey	InChI	1.06	DIWVCVDIGMPHFB-ZZXKWVIFSA-N

Related Resource References

Resource Name	Reference
PubChem	168477825

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